ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate

C8H13NO5 — CID 2779372

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate
SMILESCCOC(=O)CNC(=O)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-3-13-6(10)5-9-7(11)8(12)14-4-2/h3-5H2,1-2H3,(H,9,11)
InChIKeyWFXMDHFQXBWTSB-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.77
Rot. Bonds4

About ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate

ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate (PubChem CID 2779372) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate
PubChem CID2779372
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate
SMILESCCOC(=O)CNC(=O)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-3-13-6(10)5-9-7(11)8(12)14-4-2/h3-5H2,1-2H3,(H,9,11)
InChIKeyWFXMDHFQXBWTSB-UHFFFAOYSA-N
XLogP-0.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate (CID 2779372) is ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate is CCOC(=O)CNC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate?
The InChIKey is WFXMDHFQXBWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-13-6(10)5-9-7(11)8(12)14-4-2/h3-5H2,1-2H3,(H,9,11).
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate has a molecular weight of 203.19 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoacetate is sourced from PubChem (CID 2779372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).